4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene

C8HBrF6N2O4 — CID 118480839

IUPAC4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8HBrF6N2O4/c9-5-2(7(10,11)12)1-3(16(18)19)6(17(20)21)4(5)8(13,14)15/h1H
InChIKeyZPILZWWNVKKIID-UHFFFAOYSA-N
MW383.00 g/mol
LogP4.30
Rot. Bonds2

About 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene

4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene (PubChem CID 118480839) has the molecular formula C8HBrF6N2O4 and a molecular weight of 383.00 g/mol. Its IUPAC name is 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
PubChem CID118480839
Molecular FormulaC8HBrF6N2O4
Molecular Weight383.00 g/mol
Exact Mass381.90
IUPAC Name4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8HBrF6N2O4/c9-5-2(7(10,11)12)1-3(16(18)19)6(17(20)21)4(5)8(13,14)15/h1H
InChIKeyZPILZWWNVKKIID-UHFFFAOYSA-N
XLogP4.30
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.00
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
2-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274637
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
CID 119001679
4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene (CID 118480839) is 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene?
The InChIKey is ZPILZWWNVKKIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HBrF6N2O4/c9-5-2(7(10,11)12)1-3(16(18)19)6(17(20)21)4(5)8(13,14)15/h1H.
What are the key properties of 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene?
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene has a molecular weight of 383.00 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 118480839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).